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Showing NP-Card for 4-Methoxybenzyl alcohol (NP0047907)

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Record Information
Version2.0
Created at2022-03-17 20:47:54 UTC
Updated at2022-03-17 20:47:54 UTC
NP-MRD IDNP0047907
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Methoxybenzyl alcohol
Description4-Methoxybenzyl alcohol, also known as anis alcohol or 4-methoxy-benzenemethanol, belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. It is a colorless liquid that is used as a fragrance and flavorant. Anisyl alcohol (4-methoxybenzyl alcohol) is an organic compound with the chemical formula CH3OC6H4CH2OH. 4-Methoxybenzyl alcohol is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Methoxybenzyl alcohol is a sweet, caramel, and chocolate tasting compound. Outside of the human body, 4-Methoxybenzyl alcohol is found, on average, in the highest concentration within anises. 4-Methoxybenzyl alcohol has also been detected, but not quantified in, herbs and spices. This could make 4-methoxybenzyl alcohol a potential biomarker for the consumption of these foods. 4-Methoxybenzyl alcohol is found in Artemisia dracunculus , Cucurbita maxima, Cucurbita pepo, Cyrtopodium macrobulbon, Foeniculum vulgare, Gastrodia elata, Illicium verum, Ipomoea nil, Osmanthus fragrans , Palisada perforata, Pleurotus pulmonarius, Spathiphyllum cannifolium, Vanilla pompona and Vanilla tahitensis. It occurs naturally but is produced by reduction of anisaldehyde.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047907 (4-Methoxybenzyl alcohol)


  Mrv0541 05061307402D          

 10 10  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for NP0047907 (4-Methoxybenzyl alcohol)

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3D SDF for NP0047907 (4-Methoxybenzyl alcohol)

  Mrv0541 05061307402D          

 10 10  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047907

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3

> <INCHI_KEY>
MSHFRERJPWKJFX-UHFFFAOYSA-N

> <FORMULA>
C8H10O2

> <MOLECULAR_WEIGHT>
138.1638

> <EXACT_MASS>
138.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.908805513791496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-methoxyphenyl)methanol

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.048224783

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.022862165663575

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7888000887387516

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
39.3371

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-methoxybenzyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047907 (4-Methoxybenzyl alcohol)
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PDB for NP0047907 (4-Methoxybenzyl alcohol)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    4    7                                                       
CONECT    3    5    7                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    7    9                                                       
CONECT    7    2    3    6                                                  
CONECT    8    4    5   10                                                  
CONECT    9    6                                                            
CONECT   10    1    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0047907 (4-Methoxybenzyl alcohol)
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SMILES for NP0047907 (4-Methoxybenzyl alcohol)
COC1=CC=C(CO)C=C1
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INCHI for NP0047907 (4-Methoxybenzyl alcohol)
InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3
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View in JSmol
Synonyms
ValueSource
p-Methoxybenzyl alcoholHMDB
(4-Methoxyphenyl)methanolHMDB
4-AnisylalcoholHMDB
4-Methoxy-benzenemethanolHMDB
4-MethoxybenzenemethanolHMDB
Anis alcoholHMDB
Anise alcoholHMDB
Anisic alcoholHMDB
Anisyl alcoholHMDB
FEMA 2099HMDB
Jandajel(TM)-wangHMDB
p-AnisalcoholHMDB
p-Anisol alcoholHMDB
p-Anisyl alcoholHMDB
p-Methoxy-benzyl alcoholHMDB
AnisalcoholMeSH
Para-methoxybenzyl alcoholMeSH
4-Methoxybenzyl alcoholMeSH
Chemical FormulaC8H10O2
Average Mass138.1638 Da
Monoisotopic Mass138.06808 Da
IUPAC Name(4-methoxyphenyl)methanol
Traditional NameP-methoxybenzyl alcohol
CAS Registry Number105-13-5
SMILES
COC1=CC=C(CO)C=C1
InChI Identifier
InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3
InChI KeyMSHFRERJPWKJFX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Artemisia dracunculusPlant
Cucurbita maximaLOTUS Database
Cucurbita pepoLOTUS Database
Cyrtopodium macrobulbonLOTUS Database
Foeniculum vulgareLOTUS Database
Gastrodia elataLOTUS Database
Illicium verumLOTUS Database
Ipomoea nilLOTUS Database
Osmanthus fragransPlant
Palisada perforataLOTUS Database
Pimpinella anisumFooDB
Pleurotus pulmonariusLOTUS Database
Spathiphyllum cannifoliumLOTUS Database
Vanilla pomponaLOTUS Database
Vanilla x tahitensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzyl alcohols  
Direct ParentBenzyl alcohols  
Alternative Parents
Substituents
  • Phenoxy compound
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • Benzyl alcohol
    • 

  • Anisole
    • 

  • Alkyl aryl ether
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic alcohol
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.28ALOGPS
logP1.05ChemAxon
logS-0.92ALOGPS
pKa (Strongest Acidic)15.02ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.34 m³·mol⁻¹ChemAxon
Polarizability14.91 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034241  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012554  
KNApSAcK IDNot Available
Chemspider ID21105859  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAnisyl alcohol  
METLIN IDNot Available
PubChem Compound7738  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available